[(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate

C34H52O7 — CID 162884588

About [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate

[(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate (PubChem CID 162884588) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate.

Molecular Properties

• Compound Name: [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
• PubChem CID: 162884588
• Molecular Formula: C34H52O7
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.37
• IUPAC Name: [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@@]12C[C@H](C)[C@@]3(O)[C@@H](C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
• InChI: InChI=1S/C34H52O7/c1-7-8-9-10-11-12-13-14-15-16-28(36)41-33-19-23(3)34(39)26(29(33)31(33,5)6)18-25(21-40-24(4)35)20-32(38)27(34)17-22(2)30(32)37/h17-18,23,26-27,29,38-39H,7-16,19-21H2,1-6H3/t23-,26-,27+,29+,32+,33-,34+/m0/s1
• InChIKey: PSCJPHUJNLUIDO-OKCOODNPSA-N
• XLogP: 6.00
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate?

The IUPAC name of [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate (CID 162884588) is [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate.

What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate?

The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@]12C[C@H](C)[C@@]3(O)[C@@H](C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.

What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate?

The InChIKey is PSCJPHUJNLUIDO-OKCOODNPSA-N. The full InChI is InChI=1S/C34H52O7/c1-7-8-9-10-11-12-13-14-15-16-28(36)41-33-19-23(3)34(39)26(29(33)31(33,5)6)18-25(21-40-24(4)35)20-32(38)27(34)17-22(2)30(32)37/h17-18,23,26-27,29,38-39H,7-16,19-21H2,1-6H3/t23-,26-,27+,29+,32+,33-,34+/m0/s1.

What are the key properties of [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate?

[(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate has a molecular weight of 572.78 g/mol, XLogP of 6.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate is sourced from PubChem (CID 162884588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).